4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one

C15H22BrN3O — CID 64693647

IUPAC4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one
SMILESCCNC(C)c1ccc(N2CCN(C)C(=O)C2)c(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-4-17-11(2)12-5-6-14(13(16)9-12)19-8-7-18(3)15(20)10-19/h5-6,9,11,17H,4,7-8,10H2,1-3H3
InChIKeyCJHJKFDXQSTGTP-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.40
Rot. Bonds4

About 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one

4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one (PubChem CID 64693647) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one
PubChem CID64693647
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one
SMILESCCNC(C)c1ccc(N2CCN(C)C(=O)C2)c(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-4-17-11(2)12-5-6-14(13(16)9-12)19-8-7-18(3)15(20)10-19/h5-6,9,11,17H,4,7-8,10H2,1-3H3
InChIKeyCJHJKFDXQSTGTP-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 62908315
4-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]-1-methylpiperazin-2-one
CID 64693858
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889329
1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909723
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
1-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958895
1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958984
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
CID 64693226
4-[5-[1-(ethylamino)ethyl]-1,3-thiazol-2-yl]-1-methylpiperazin-2-one
CID 64695613

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one (CID 64693647) is 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one is CCNC(C)c1ccc(N2CCN(C)C(=O)C2)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
The InChIKey is CJHJKFDXQSTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-4-17-11(2)12-5-6-14(13(16)9-12)19-8-7-18(3)15(20)10-19/h5-6,9,11,17H,4,7-8,10H2,1-3H3.
What are the key properties of 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one?
4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one has a molecular weight of 340.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64693647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).